2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 409096
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-3-25-14-20(19-7-5-4-6-8-19)13-22(16-25)9-11-26(12-10-22)15-21-18(2)23-17-24-21/h4-8,17,20H,3,9-16H2,1-2H3,(H,23,24)
• InChIKey: MEJPUJAJMSQYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-[(5-methyl-3H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 14.055712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8285782
• LogD (pH = 7.4): -0.53567445
• Log P: 2.539572
• 摩尔折射率: 108.8763 cm^3
• 极化性: 42.152966 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.5
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4